THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES

Two medium-sized molecular systems X60 (X=C,N) were analyzed using Extended Hückel, Density Functional and ab initio Hartree-Fock methods. The aim of the work was to test the reliability of the EHT methodology to calculate the total Density of States distribution curve. The Extended Hückel method is...

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Autor principal:	GÓMEZ-JERIA,JUAN SEBASTIÁN
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2006
Materias:	Extended Hückel Method N60, C60 Total Density of States Density Functional Method
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072006000400016
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spelling	oai:scielo:S0717-970720060004000162007-03-08THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULESGÓMEZ-JERIA,JUAN SEBASTIÁN Extended Hückel Method N60, C60 Total Density of States Density Functional Method Two medium-sized molecular systems X60 (X=C,N) were analyzed using Extended Hückel, Density Functional and ab initio Hartree-Fock methods. The aim of the work was to test the reliability of the EHT methodology to calculate the total Density of States distribution curve. The Extended Hückel method is only reliable in the cases of the first valence and conduction bands of these systems. For the rest of the Density of States distribution curve EHT performs badly. The sources of error of EHT, come from the non-inclusion of the electron-electron interaction and from incorrect results regarding the relative ordering of the MO degeneracies. Both sources of error should disappear when the occupied and empty molecular orbitals become very similar in energy over a certain range, forming an almost continuous band, as happens in bigger molecular systemsinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.51 n.4 20062006-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072006000400016en10.4067/S0717-97072006000400016
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Extended Hückel Method N60, C60 Total Density of States Density Functional Method
spellingShingle	Extended Hückel Method N60, C60 Total Density of States Density Functional Method GÓMEZ-JERIA,JUAN SEBASTIÁN THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
description	Two medium-sized molecular systems X60 (X=C,N) were analyzed using Extended Hückel, Density Functional and ab initio Hartree-Fock methods. The aim of the work was to test the reliability of the EHT methodology to calculate the total Density of States distribution curve. The Extended Hückel method is only reliable in the cases of the first valence and conduction bands of these systems. For the rest of the Density of States distribution curve EHT performs badly. The sources of error of EHT, come from the non-inclusion of the electron-electron interaction and from incorrect results regarding the relative ordering of the MO degeneracies. Both sources of error should disappear when the occupied and empty molecular orbitals become very similar in energy over a certain range, forming an almost continuous band, as happens in bigger molecular systems
author	GÓMEZ-JERIA,JUAN SEBASTIÁN
author_facet	GÓMEZ-JERIA,JUAN SEBASTIÁN
author_sort	GÓMEZ-JERIA,JUAN SEBASTIÁN
title	THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
title_short	THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
title_full	THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
title_fullStr	THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
title_full_unstemmed	THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
title_sort	limits of the extended hückel theory to calculate the total density of states of medium-sized molecules
publisher	Sociedad Chilena de Química
publishDate	2006
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072006000400016
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THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES

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